Email this article Molecular Modeling and Quantum Chemical Calculations of Interaction of Gas Pollutants with Polyacrylonitrile
- Authors: Avilova M.M.1, Petrov V.V.1
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Affiliations:
- Institute of Nanotechnologies, Electronics, and Equipment Engineering
- Issue: Vol 12, No 2 (2018)
- Pages: 281-284
- Section: Chemical Physics of Ecological Processes
- URL: https://journal-vniispk.ru/1990-7931/article/view/200421
- DOI: https://doi.org/10.1134/S199079311802015X
- ID: 200421
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Abstract
The possibility of adsorption of pollutant gas molecules on the surface of polyacrylonitrile subjected to thermal treatment at 300–600°С was studied theoretically. The theoretical modeling was performed by quantum chemical calculations and molecular modeling. The results of modeling showed that annealed polyacrylonitrile exhibits gas sensitivity in reactions with chlorine and nitrogen dioxide.
About the authors
M. M. Avilova
Institute of Nanotechnologies, Electronics, and Equipment Engineering
Email: vvp2005@inbox.ru
Russian Federation, Taganrog, 347922
V. V. Petrov
Institute of Nanotechnologies, Electronics, and Equipment Engineering
Author for correspondence.
Email: vvp2005@inbox.ru
Russian Federation, Taganrog, 347922
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